1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

C18H33N5O4 — CID 140684858

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CN(C)NN3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C18H33N5O4/c1-11(2)27-17(24)22-9-12(3)23(18(25)26-5)15-7-6-13(8-16(15)22)14-10-21(4)20-19-14/h11-16,19-20H,6-10H2,1-5H3/t12-,13?,14?,15?,16?/m0/s1
InChIKeyJNNCFXZQGTWEJH-AXQFOSQISA-N
MW383.49 g/mol
LogP1.16
Rot. Bonds2

About 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (PubChem CID 140684858) has the molecular formula C18H33N5O4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
PubChem CID140684858
Molecular FormulaC18H33N5O4
Molecular Weight383.49 g/mol
Exact Mass383.25
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CN(C)NN3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C18H33N5O4/c1-11(2)27-17(24)22-9-12(3)23(18(25)26-5)15-7-6-13(8-16(15)22)14-10-21(4)20-19-14/h11-16,19-20H,6-10H2,1-5H3/t12-,13?,14?,15?,16?/m0/s1
InChIKeyJNNCFXZQGTWEJH-AXQFOSQISA-N
XLogP1.16
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684879
2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
CID 140685065
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684924
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(imidazolidin-4-ylmethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684706
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 118080649
propan-2-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685254
propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684814
propan-2-yl (3S)-7-[4-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684318
propan-2-yl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684783
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684915
propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684319

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (CID 140684858) is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is COC(=O)N1C2CCC(C3CN(C)NN3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The InChIKey is JNNCFXZQGTWEJH-AXQFOSQISA-N. The full InChI is InChI=1S/C18H33N5O4/c1-11(2)27-17(24)22-9-12(3)23(18(25)26-5)15-7-6-13(8-16(15)22)14-10-21(4)20-19-14/h11-16,19-20H,6-10H2,1-5H3/t12-,13?,14?,15?,16?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate has a molecular weight of 383.49 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 140684858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).